(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

C21H25N3O5S2 — CID 125075075

About (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 125075075) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
• PubChem CID: 125075075
• Molecular Formula: C21H25N3O5S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.12
• IUPAC Name: (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
• SMILES: COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C21H25N3O5S2/c1-13(2)23-18-11-6-15(12-19(18)30-21(23)26)22-20(25)14(3)24(31(5,27)28)16-7-9-17(29-4)10-8-16/h6-14H,1-5H3,(H,22,25)/t14-/m1/s1
• InChIKey: XTMAZAYAZQOBGU-CQSZACIVSA-N
• XLogP: 3.45
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?

The IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (CID 125075075) is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.

What is the SMILES notation for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?

The canonical SMILES for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?

The InChIKey is XTMAZAYAZQOBGU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-13(2)23-18-11-6-15(12-19(18)30-21(23)26)22-20(25)14(3)24(31(5,27)28)16-7-9-17(29-4)10-8-16/h6-14H,1-5H3,(H,22,25)/t14-/m1/s1.

What are the key properties of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?

(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 463.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 125075075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).